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| CAS No.: | 116759-33-2 |
|---|---|
| Name: | 2-CHLORO-4-FLUORO-5-METHYL ANILINE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H7ClFN |
| Molecular Weight: | 159.591 |
| Synonyms: | 4-CHLORO-2-FLUORO-5-METHYLANILINE;4-Chloro-2-fluoro-5-methylbenzenamine;2-Chloro-4-fluoro-5-methylaniline |
| Density: | 1.285 g/cm3 |
| Melting Point: | 67 °C |
| Boiling Point: | 224.2 °C at 760 mmHg |
| Flash Point: | 89.4 °C |
| PSA: | 26.02000 |
| LogP: | 2.95090 |
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- Total:37 Page 1 of 1 1
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Specification
The 2-Chloro-4-fluoro-5-methylaniline, with its CAS registry number 116759-33-2, has the IUPAC name of 4-chloro-2-fluoro-5-methylaniline. It has the molecular foumula of C7H7ClFN and the formula weight of 159.59. When comes to its usage, it is often applied as the intermediate in pharmaceuticals, pesticides and liquid crystal materials.
The characteristics of 2-Chloro-4-fluoro-5-methylaniline are as follows: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.95; (6)ACD/BCF (pH 7.4): 25; (7)ACD/KOC (pH 5.5): 347.84; (8)ACD/KOC (pH 7.4): 348.58; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 40.2 cm3; (15)Molar Volume: 124.1 cm3; (16)Polarizability: 15.93×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.285 g/cm3; (19)Flash Point: 89.4 °C; (20)Enthalpy of Vaporization: 46.07 kJ/mol; (21)Boiling Point: 224.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0925 mmHg at 25°C; (23)Exact Mass: 159.025105; (24)MonoIsotopic Mass: 159.025105; (25)Topological Polar Surface Area: 26; (26)Heavy Atom Count: 10; (27)Complexity: 120.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1Cl)F)N
(2)InChI: InChI=1S/C7H7ClFN/c1-4-2-7(10)6(9)3-5(4)8/h2-3H,10H2,1H3
(3)InChIKey: KENAMMSVUHVEOL-UHFFFAOYSA-N